Structure of PDB 4f09 Chain A Binding Site BS01

Receptor Information
>4f09 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQ
KHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKI
GDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGV
VLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPD
GCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDJAK
InChIInChI=1S/C14H17N5/c1-9-18-12-8-17-14-11(4-7-16-14)13(12)19(9)10-2-5-15-6-3-10/h4,7-8,10,15H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyXTQACRIFOIASKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3
CACTVS 3.370Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4
ACDLabs 12.01n4c1nccc1c2c(nc(n2C3CCNCC3)C)c4
FormulaC14 H17 N5
Name2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
ChEMBLCHEMBL2159141
DrugBank
ZINCZINC000095577907
PDB chain4f09 Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4f09 Discovery and Optimization of C-2 Methyl Imidazopyrrolopyridines as Potent and Orally Bioavailable JAK1 Inhibitors with Selectivity over JAK2.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		V863 A880 M929 Y931 L932 L983
Binding residue
(residue number reindexed from 1)		V21 A38 M87 Y89 L90 L141
Annotation score1
Binding affinityMOAD: Ki=200nM
PDBbind-CN: -logKd/Ki=6.70,Ki=200nM
BindingDB: Ki=200nM,EC50=>8200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D134 A136 R138 N139 D152 S174
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4f09, PDBe:4f09, PDBj:4f09
PDBsum4f09
PubMed22698084
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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